(6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C27H24N4O2 — CID 135131989

IUPAC(6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccc(CO)cc4)c3CC[C@H]12
InChIInChI=1S/C27H24N4O2/c1-16-22-8-7-21-23(18-5-3-17(15-32)4-6-18)30-26(19-9-11-29-12-10-19)31-25(21)27(22,2)13-20(14-28)24(16)33/h3-6,9-13,16,22,32H,7-8,15H2,1-2H3/t16-,22-,27-/m1/s1
InChIKeySVPMWWDMVSNFNX-KRLBWHOLSA-N
MW436.52 g/mol
LogP4.19
Rot. Bonds3

About (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131989) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131989
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name(6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccc(CO)cc4)c3CC[C@H]12
InChIInChI=1S/C27H24N4O2/c1-16-22-8-7-21-23(18-5-3-17(15-32)4-6-18)30-26(19-9-11-29-12-10-19)31-25(21)27(22,2)13-20(14-28)24(16)33/h3-6,9-13,16,22,32H,7-8,15H2,1-2H3/t16-,22-,27-/m1/s1
InChIKeySVPMWWDMVSNFNX-KRLBWHOLSA-N
XLogP4.19
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131989) is (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccc(CO)cc4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is SVPMWWDMVSNFNX-KRLBWHOLSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-16-22-8-7-21-23(18-5-3-17(15-32)4-6-18)30-26(19-9-11-29-12-10-19)31-25(21)27(22,2)13-20(14-28)24(16)33/h3-6,9-13,16,22,32H,7-8,15H2,1-2H3/t16-,22-,27-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 436.52 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).